cinosulfuron_CONF191_gas

Title:	cinosulfuron_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426883
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF191_gas
S	-2.336087	-1.632017	-0.202674
O	-1.479942	1.119573	-0.812745
O	-3.027167	-2.720014	0.441892
O	-2.091209	-1.647232	-1.628100
O	1.116132	3.209303	-2.065808
O	-1.342585	-1.220385	2.636798
O	2.816855	-1.048636	-2.100575
O	5.126480	0.359955	1.421221
N	-0.794175	-1.482634	0.439453
N	0.816247	-0.950827	2.031835
N	2.986416	-0.310671	1.784795
N	1.768057	-1.048724	-0.084708
N	3.990611	-0.325799	-0.355830
C	-3.136753	-0.126165	0.268787
C	-2.636476	1.116656	-0.141055
C	-4.302104	-0.213900	1.011697
C	-3.347707	2.263889	0.195546
C	-0.877298	2.350185	-1.160223
C	-5.003968	0.933655	1.340737
C	-4.523046	2.162939	0.925132
C	0.467699	2.011124	-1.769876
C	-0.529391	-1.233376	1.752811
C	1.885608	-0.769677	1.207086
C	2.407306	3.013328	-2.575547
C	2.853864	-0.805983	-0.812951
C	3.996353	-0.108381	0.949893
C	1.647793	-1.636860	-2.660170
C	5.224316	0.633298	2.811594
H	-4.652838	-1.183455	1.334834
H	-2.998191	3.241262	-0.106039
H	-0.024873	-1.410777	-0.229814
H	-0.734312	2.979764	-0.275008
H	-1.496127	2.901394	-1.876376
H	-5.913911	0.864436	1.919375
H	-5.062622	3.067327	1.173350
H	1.042698	1.409279	-1.052076
H	0.323301	1.393405	-2.668735
H	0.988925	-0.737984	3.003472
H	3.053070	2.472793	-1.872111
H	2.399173	2.452929	-3.518336
H	2.843556	3.993223	-2.761737
H	0.766705	-1.005440	-2.540086
H	1.440656	-2.614116	-2.223292
H	1.860445	-1.755310	-3.718571
H	5.069574	-0.263827	3.410902
H	4.505693	1.390853	3.124660
H	6.233894	1.003807	2.964720

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.769444
S1	N9	1.676942
S1	O4	1.446387
S1	O3	1.441109
O2	C18	1.413622
O2	C15	1.337440
O5	C24	1.401917
O5	C21	1.394157
O6	C22	1.201202
O7	C27	1.423327
O7	C25	1.310811
O8	C28	1.420361
O8	C26	1.310983
N9	C22	1.362773
N9	H31	1.022207
N10	C22	1.403007
N10	C23	1.362556
N10	H38	1.009554
N11	C26	1.325879
N11	C23	1.325222
N12	C25	1.329751
N12	C23	1.326807
N13	C26	1.323713
N13	C25	1.315952
C14	C15	1.401018
C14	C16	1.384794
C15	C17	1.391148
C16	C19	1.384833
C16	H29	1.080495
C17	C20	1.387050
C17	H30	1.080913
C18	C21	1.515142
C18	H32	1.095637
C18	H33	1.095288
C19	C20	1.383890
C19	H34	1.080560
C20	H35	1.081976
C21	H37	1.100170
C21	H36	1.099126
C24	H39	1.097275
C24	H40	1.096797
C24	H41	1.088657
C27	H42	1.090609
C27	H43	1.090320
C27	H44	1.086031
C28	H46	1.090100
C28	H45	1.089930
C28	H47	1.086265

Total SCF energy

	Value	Units
Total Energy	-1781.71922669	Eh
Nuclear Repulsion	3094.93211847	Eh
Electronic Energy	-4876.65134516	Eh
One Electron Energy	-8595.28115344	Eh
Two Electron Energy	3718.62980828	Eh
Potential Energy	-3557.07086454	Eh
Kinetic Energy	1775.35163786	Eh
Virial Ratio	2.00358666
Dispersion correction	-0.027185332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96528	-7.91274	1.05254
y	17.40105	-15.69169	1.70936
z	-6.56490	6.98510	0.42020
μ [Debye]			5.21305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71922669	Eh
Final Single Point Energy	-1781.74641202
Nuclear Repulsion	3094.93211847	Eh
Dispersion correction	-0.027185332	Eh

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